![4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide structure](/static/products/219/219697-22-0.png)
4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide
TL;DR: 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide (CAS 219697-22-0) is a chemical compound with molecular formula C14H25N3O6S2 and molecular weight 395.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate
Also Known As: 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide, 4-[3-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate, 4-[3-(4-aza-1-azoniabicyclo[2.2.2]oct-1-yl)propanoylamino]-4-methyl-1,1-dioxo-thiolane-3-sulfonate, 4-{[3-(4-aza-1-azoniabicyclo[2.2.2]oct-1-yl)propanoyl]amino}-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide
| Molecular Formula | C14H25N3O6S2 |
|---|---|
| Molecular Weight | 395.12 g/mol |
| LogP | -2.2604 |
| Topological Polar Surface Area | 123.68 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 395.11847 |
| Heavy Atoms | 25 |
| Complexity | 743.6622 |
Chemical Identifiers
| CAS Number | 219697-22-0 |
|---|---|
| SMILES | CC1(CS(=O)(=O)CC1S(=O)(=O)[O-])NC(=O)CC[N+]23CCN(CC2)CC3 |
Product Overview
4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide (CAS 219697-22-0), with molecular formula C14H25N3O6S2 and molecular weight 395.12 g/mol. IUPAC: 4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate.
Chemical Property Profile of 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide
Property Insights of 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide
The XLogP value of -2.2604 indicates that 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 123.68 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide. Following Lipinski's Rule of Five, 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide?
The CAS number of 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide is 219697-22-0.
What is the molecular formula of 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide?
The molecular formula of 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide is C14H25N3O6S2.
What is the molecular weight of 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide?
The molecular weight of 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide is 395.12 g/mol.
Where can I buy 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide?
You can request a quote for 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide?
Yes, KEHONG BIO provides custom synthesis services for 4-(3-(1,4-diazabicyclo[2.2.2]octan-1-ium-1-yl)propanamido)-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.